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Molecule
Benzyl Benzoate
CAS: 120-51-4 · C14H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 120-51-4
- Molecular Formula
- C14H12O2
- Molecular Mass
- 212.25 g/mol
Identifiers
CAS Registry Number
120-51-4
SMILES
O=C(OCc1ccccc1)c1ccccc1
InChI Key
SESFRYSPDFLNCH-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
Names and Synonyms
- Benzyl Benzoate Common Name
- Benzoic acid, phenylmethyl ester Synonym
- Benzoic acid, benzyl ester Synonym
- Ascabin Synonym
- Ascabiol Synonym
- Benylate Synonym
- Benzyl benzenecarboxylate Synonym
- Benzyl benzoate Synonym
- Benzylets Synonym
- Benzyl phenylformate Synonym
- Colebenz Synonym
- Novoscabin Synonym
- Peruscabin Synonym
- Venzonate Synonym
- Vanzoate Synonym
- Scobenol Synonym
- Scabagen Synonym
- Scabanca Synonym
- Scabide Synonym
- Scabiozon Synonym
- Phenylmethyl benzoate Synonym
- Nicca Sunsolt LM 7EX Synonym
- Pelemol B66 Synonym
- NSC 8081 Synonym
- Scabcare BB Synonym
- Benzyloxy phenyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.25 g/mol | CAS Common Chemistry |
| 212.248 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.118 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 323-324 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SESFRYSPDFLNCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 21 °C | CAS Common Chemistry |
| Name | Benzyl benzoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.0436000000000014 | RDKit |
| 3.0436 | RDKit | |
| Molar Refractivity | 62.00350000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 212.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 212.25 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O2.
